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| SMILES: | O=C(NCC(Cc1c2c(ccc1)cccc2)(C(CC)C)CC[NH+]1CCCCC1)C[NH+](CC)C C |
| InChI: | InChI=1/C30H47N3O/c1-5-25(4)30(18-21-33-19-11-8-12-20-33,24-31-29(34)23-32(6-2)7-3)22-27-16-13-15-26-14-9-10-17-28(26)27/h9-10,13-17,25H,5-8,11-12,18-24H2,1-4H3,(H,31,34)/p+2/t25-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=106.709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.742 g/mol | logS: -6.65146 | SlogP: 2.91457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.219054 | Sterimol/B1: 2.183 | Sterimol/B2: 6.7089 | Sterimol/B3: 8.34791 | |||
| Sterimol/B4: 8.65522 | Sterimol/L: 16.7841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.736 | Positive charged surface: 602.513 | Negative charged surface: 215.114 | Volume: 526.875 | |||
| Hydrophobic surface: 696.515 | Hydrophilic surface: 127.221 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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